title: Unmixing the NMR spectra of similar species - vive la différence.
abstract: Diffusion-ordered spectroscopy (DOSY) is one of the most powerful methods for intact mixture analysis by NMR. However, the separation of overlapped spectra by current DOSY methods typically requires a minimum of 30% difference in diffusion coefficient. Here we present a new algorithm (OUTSCORE) that can improve the situation by almost an order of magnitude, allowing the unmixing of severely overlapped species of similar size, by combining least squares fitting with cross-talk minimisation, maximising spectral difference.
authors.affiliation: School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, UK. mathias.nilsson@manchester.ac.uk.
authors.forename: Adam A
authors.initials: AA
authors.lastname: Colbourne
authors.forename: Sebastian
authors.initials: S
authors.lastname: Meier
authors.forename: Gareth A
authors.initials: GA
authors.lastname: Morris
authors.forename: Mathias
authors.initials: M
authors.lastname: Nilsson
mesh_terms: D000465:Algorithms; D004058:Diffusion; D004958:Estradiol / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D011374:Progesterone / Q000737:chemistry
chemical_list: D011374:Progesterone; D004958:Estradiol